3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile

C16H16N4S — CID 103508812

IUPAC3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
SMILESCC(CCc1ccccc1)Nc1sc(C#N)c(N)c1C#N
InChIInChI=1S/C16H16N4S/c1-11(7-8-12-5-3-2-4-6-12)20-16-13(9-17)15(19)14(10-18)21-16/h2-6,11,20H,7-8,19H2,1H3
InChIKeyUFGJEYXSRIGRBF-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.51
Rot. Bonds5

About 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile

3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile (PubChem CID 103508812) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
PubChem CID103508812
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
SMILESCC(CCc1ccccc1)Nc1sc(C#N)c(N)c1C#N
InChIInChI=1S/C16H16N4S/c1-11(7-8-12-5-3-2-4-6-12)20-16-13(9-17)15(19)14(10-18)21-16/h2-6,11,20H,7-8,19H2,1H3
InChIKeyUFGJEYXSRIGRBF-UHFFFAOYSA-N
XLogP3.51
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
CID 7100783
2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
CID 133498329
2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
CID 86696509
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
4-phenylbutan-2-ylhydrazine
CID 28622
3-(4-phenylbutan-2-ylamino)pyridazine-4-carbonitrile
CID 80510445
N-(4-phenylbutan-2-yl)-4-propan-2-ylaniline
CID 43107704
3-amino-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carboxamide
CID 103379227
3-amino-N-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carboxamide
CID 103379230
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
4-bromo-2-N-(4-phenylbutan-2-yl)benzene-1,2-diamine
CID 65342611
2,5-dimethyl-N-(4-phenylbutan-2-yl)aniline
CID 43094637

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile (CID 103508812) is 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile is CC(CCc1ccccc1)Nc1sc(C#N)c(N)c1C#N.
What is the InChIKey of 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile?
The InChIKey is UFGJEYXSRIGRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11(7-8-12-5-3-2-4-6-12)20-16-13(9-17)15(19)14(10-18)21-16/h2-6,11,20H,7-8,19H2,1H3.
What are the key properties of 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile?
3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 103508812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).